1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea

C15H22N6O2S — CID 164609493

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccco1
InChIInChI=1S/C15H22N6O2S/c1-9(11-5-4-8-23-11)20-15(22)21-13(16)18-7-3-6-12-10(2)19-14(17)24-12/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19)(H4,16,18,20,21,22)
InChIKeyMZDWSPIRGJHBII-UHFFFAOYSA-N
MW350.45 g/mol
LogP1.93
Rot. Bonds6

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea (PubChem CID 164609493) has the molecular formula C15H22N6O2S and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea
PubChem CID164609493
Molecular FormulaC15H22N6O2S
Molecular Weight350.45 g/mol
Exact Mass350.15
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccco1
InChIInChI=1S/C15H22N6O2S/c1-9(11-5-4-8-23-11)20-15(22)21-13(16)18-7-3-6-12-10(2)19-14(17)24-12/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19)(H4,16,18,20,21,22)
InChIKeyMZDWSPIRGJHBII-UHFFFAOYSA-N
XLogP1.93
TPSA131.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea (CID 164609493) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccco1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea?
The InChIKey is MZDWSPIRGJHBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S/c1-9(11-5-4-8-23-11)20-15(22)21-13(16)18-7-3-6-12-10(2)19-14(17)24-12/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19)(H4,16,18,20,21,22).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea has a molecular weight of 350.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(furan-2-yl)ethyl]urea is sourced from PubChem (CID 164609493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).